(E)-5,7,3',4',5'-Pentamethoxyflavan-7-oxy-N'-(5-chloro-2-thiophene)acetohydrazide

ID: ALA5186777

Chembl Id: CHEMBL5186777

PubChem CID: 168283102

Max Phase: Preclinical

Molecular Formula: C26H27ClN2O7S

Molecular Weight: 547.03

Names and Identifiers

Canonical SMILES:  COc1cc(OCC(=O)N/N=C/c2ccc(Cl)s2)cc2c1CCC(c1cc(OC)c(OC)c(OC)c1)O2

Standard InChI:  InChI=1S/C26H27ClN2O7S/c1-31-20-11-16(35-14-25(30)29-28-13-17-5-8-24(27)37-17)12-21-18(20)6-7-19(36-21)15-9-22(32-2)26(34-4)23(10-15)33-3/h5,8-13,19H,6-7,14H2,1-4H3,(H,29,30)/b28-13+

Standard InChI Key:  XUFWKNJCHVZIEZ-XODNFHPESA-N

Alternative Forms

1. Parent:

   

   ALA5186777

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 547.03

Molecular Weight (Monoisotopic): 546.1227

AlogP: 5.03

#Rotatable Bonds: 10

Polar Surface Area: 96.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.54

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.49

References

1. Shi S, Zheng X, Suzuki R, Li Z, Shiota T, Wang J, Hirai-Yuki A, Liu Q, Muramatsu M, Song SJ..  (2022)  Novel flavonoid hybrids as potent antiviral agents against hepatitis A: Design, synthesis and biological evaluation.,  238  [PMID:35597006] [10.1016/j.ejmech.2022.114452]

Source

Source(1):

• Scientific Literature